[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate

C29H32O5S — CID 24941916

About [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate

[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate (PubChem CID 24941916) has the molecular formula C29H32O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
• PubChem CID: 24941916
• Molecular Formula: C29H32O5S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.20
• IUPAC Name: [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@@]2(OC(C)=O)[C@H](S(=O)(=O)c1ccccc1)C3
• InChI: InChI=1S/C29H32O5S/c1-19(30)34-29-16-15-28(18-26(29)35(31,32)22-7-5-4-6-8-22)25-12-9-20-17-21(33-3)10-11-23(20)24(25)13-14-27(28,29)2/h4-8,10-11,15-17,24-26H,9,12-14,18H2,1-3H3/t24-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: PIYGGYGMVZBHBD-OCUKGZNPSA-N
• XLogP: 5.25
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The IUPAC name of [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate (CID 24941916) is [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate.

What is the SMILES notation for [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The canonical SMILES for [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate is COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@@]2(OC(C)=O)[C@H](S(=O)(=O)c1ccccc1)C3.

What is the InChIKey of [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The InChIKey is PIYGGYGMVZBHBD-OCUKGZNPSA-N. The full InChI is InChI=1S/C29H32O5S/c1-19(30)34-29-16-15-28(18-26(29)35(31,32)22-7-5-4-6-8-22)25-12-9-20-17-21(33-3)10-11-23(20)24(25)13-14-27(28,29)2/h4-8,10-11,15-17,24-26H,9,12-14,18H2,1-3H3/t24-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate has a molecular weight of 492.64 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate is sourced from PubChem (CID 24941916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).